Structure Database (LMSD)

Common Name
Grantionin
Systematic Name
Synonyms
LM ID
LMPK12110061
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
XEVXJBGZWXMMBZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-11-4-10(5-12(6-11)22-2)16-8-14(19)13-7-18(23-3)15(20)9-17(13)24-16/h4-9,20H,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C=C(OC)C=3)=CC(=O)C=2C=C1OC

Other Databases

METABOLOMICS ID
FL3F29NS0001
PubChem CID
14861188

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

Admin

Created at
-
Updated at
-